diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H29N3O7S3 — CID 19711698

IUPACdiethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H29N3O7S3/c1-5-32-21(27)18-15(3)19(22(28)33-6-2)35-20(18)24-23(34)25-11-13-26(14-12-25)36(29,30)17-9-7-16(31-4)8-10-17/h7-10H,5-6,11-14H2,1-4H3,(H,24,34)
InChIKeyYBSIFJXYQJWKBL-UHFFFAOYSA-N
MW555.70 g/mol
LogP3.12
Rot. Bonds8

About diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19711698) has the molecular formula C23H29N3O7S3 and a molecular weight of 555.70 g/mol. Its IUPAC name is diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19711698
Molecular FormulaC23H29N3O7S3
Molecular Weight555.70 g/mol
Exact Mass555.12
IUPAC Namediethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H29N3O7S3/c1-5-32-21(27)18-15(3)19(22(28)33-6-2)35-20(18)24-23(34)25-11-13-26(14-12-25)36(29,30)17-9-7-16(31-4)8-10-17/h7-10H,5-6,11-14H2,1-4H3,(H,24,34)
InChIKeyYBSIFJXYQJWKBL-UHFFFAOYSA-N
XLogP3.12
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19711692
diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 2211477
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17265838
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
diethyl 3-methyl-5-[[2-(4-methylsulfonylphenyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 41139588
diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19655152
diethyl 5-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16861579
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 4852240
ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 43076440

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19711698) is diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is YBSIFJXYQJWKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S3/c1-5-32-21(27)18-15(3)19(22(28)33-6-2)35-20(18)24-23(34)25-11-13-26(14-12-25)36(29,30)17-9-7-16(31-4)8-10-17/h7-10H,5-6,11-14H2,1-4H3,(H,24,34).
What are the key properties of diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 555.70 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19711698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).